{"id":"W2043762202","doi":"10.1039/c2ob07066a","title":"Combining weak affinity chromatography, NMR spectroscopy and molecular simulations in carbohydrate–lysozyme interaction studies","year":2012,"lang":"en","type":"article","venue":"Organic & Biomolecular Chemistry","topic":"Protein Structure and Dynamics","field":"Biochemistry, Genetics and Molecular Biology","cited_by":20,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Knut och Alice Wallenbergs Stiftelse; Vetenskapsrådet; Egg Farmers of Canada","keywords":"Chemistry; Nuclear magnetic resonance spectroscopy; Molecular dynamics; Hydrogen bond; Glycosidic bond; Lysozyme; Crystallography; Two-dimensional nuclear magnetic resonance spectroscopy; Intermolecular force; Ligand (biochemistry); Stereochemistry; Molecule; Computational chemistry; Organic chemistry; Biochemistry; Enzyme","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003625719,0.001013839,0.0007934882,0.0003443312,0.0003490349,0.0005321255,0.0009027171,0.0007009278,0.0009575675],"category_scores_gemma":[0.0007347945,0.0004200603,0.0004213674,0.0004629967,0.0003442491,0.000617684,0.0005436813,0.001079915,0.0002678738],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005262581,"about_ca_system_score_gemma":0.0006637239,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002555075,"about_ca_topic_score_gemma":0.002601435,"domain_scores_codex":[0.9998627,0.00003355494,0.00001218443,0.00002052055,0.00004637118,0.00002467603],"domain_scores_gemma":[0.9995327,0.0002436052,0.00004541005,0.00004226487,0.00007566383,0.00006034633],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0004063665,0.0006586758,0.005287053,0.0002588759,0.0001752476,0.000242605,0.0001957184,0.6530333,0.3195201,0.004686895,0.0004160004,0.01511906],"study_design_scores_gemma":[0.0000273541,0.0001120903,0.0006997859,0.000004313678,0.00001883052,0.00001948116,0.00002408254,0.9710014,0.02695194,0.0006716488,0.0004549661,0.0000142023],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9441158,0.0002829111,0.05213304,0.0001943791,0.00003823663,0.00009667277,0.0002323394,0.0003225236,0.002584105],"genre_scores_gemma":[0.9506916,0.0004185245,0.0473598,0.00009559226,0.00002439003,0.000321154,0.0003323293,0.0001402346,0.0006163046],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002555075,"threshold_uncertainty_score":0.005080402,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.007691202569141774,"score_gpt":0.2665818598406195,"score_spread":0.2588906572714777,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}